ergo
integrals_1el_potential.h File Reference

Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V. More...

#include "basisinfo.h"
#include "basis_func_pair_list_1el.h"
#include "csr_matrix.h"

Go to the source code of this file.

Functions

ergo_real simplePrimVintegral_list (const DistributionSpecStruct *list, int nPrims, const Atom &atom, const IntegralInfo &integralInfo)
 
int compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
 
int compute_V_and_gradient_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list, ergo_real &result_nuclearRepulsionEnergy)
 
int compute_V_hierarchical (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy)
 

Detailed Description

Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_V_and_gradient_linear()

int compute_V_and_gradient_linear ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const Molecule molecule,
ergo_real  threshold,
ergo_real  boxSize,
const basis_func_index_pair_struct_1el basisFuncIndexPairList,
ergo_real V_list,
int  noOfBasisFuncIndexPairs,
bool  compute_gradient_also,
const ergo_real D_list,
ergo_real result_gradient_list,
ergo_real result_nuclearRepulsionEnergy 
)

◆ compute_V_hierarchical()

◆ compute_V_matrix_full()

◆ simplePrimVintegral_list()

ergo_real simplePrimVintegral_list ( const DistributionSpecStruct list,
int  nPrims,
const Atom atom,
const IntegralInfo integralInfo 
)